org.jmol.adapter.readers.quantum
Class SpartanSmolReader
java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.quantum.SpartanInputReader
org.jmol.adapter.readers.quantum.SpartanSmolReader
public class SpartanSmolReader
- extends SpartanInputReader
Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
addVibrations, ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, bsFilter, bsModels, calculationType, continuing, desiredModelNumber, desiredVibrationNumber, doApplySymmetry, doCheckUnitCell, doProcessLines, filter, getHeader, haveModel, havePartialChargeFilter, htParams, ignoreFileSpaceGroupName, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveSymmetryOperators, iHaveUnitCell, isSequential, isTrajectory, latticeCells, line, matUnitCellOrientation, modelNumber, next, notionalUnitCell, os, prevline, ptLine, reader, readerName, readMolecularOrbitals, spaceGroup, symmetry, templateAtomCount, vibrationNumber, viewer |
Methods inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
addJmolScript, addPrimitiveLatticeVector, addSites, addSiteScript, applySymmetryAndSetTrajectory, checkFilter, checkLastModel, checkLineForScript, checkLineForScript, clearLatticeParameters, cloneLastAtomSet, createSpaceGroup, discardLines, discardLinesUntilBlank, discardLinesUntilContains, discardLinesUntilContains, discardLinesUntilNonBlank, discardLinesUntilStartsWith, doGetModel, doGetVibration, fillDataBlock, fillDataBlock, fillFloatArray, fillFrequencyData, filterAtom, getElementSymbol, getFortranFormatLengths, getStrings, getSymmetry, getTokens, getTokens, getTokens, getTokensFloat, initializeSymmetry, isLastModel, newAtomSet, parseFloat, parseFloat, parseFloat, parseInt, parseInt, parseInt, parseInt, parseStringInfestedFloatArray, parseToken, parseToken, parseToken, parseTokenNext, parseTrimmed, parseTrimmed, readAtomSetCollectionFromDOM, readData, readLine, set2D, setAtomCoord, setAtomCoord, setFilter, setFractionalCoordinates, setMOData, setSpaceGroupName, setSymmetryOperator, setTransform, setUnitCell, setUnitCellItem |
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
iHaveModelStatement
private boolean iHaveModelStatement
espCharges
private boolean espCharges
isCompoundDocument
boolean isCompoundDocument
endCheck
private java.lang.String endCheck
moData
private java.util.Hashtable moData
title
private java.lang.String title
spartanArchive
SpartanArchive spartanArchive
titles
java.util.Hashtable titles
haveCharges
private boolean haveCharges
SpartanSmolReader
public SpartanSmolReader()
initializeReader
protected void initializeReader()
throws java.lang.Exception
- Overrides:
initializeReader
in class AtomSetCollectionReader
- Throws:
java.lang.Exception
checkLine
protected boolean checkLine()
throws java.lang.Exception
- Overrides:
checkLine
in class AtomSetCollectionReader
- Returns:
- true if need to read new line
- Throws:
java.lang.Exception
finalizeReader
protected void finalizeReader()
throws java.lang.Exception
- Overrides:
finalizeReader
in class AtomSetCollectionReader
- Throws:
java.lang.Exception
readTransform
private void readTransform()
throws java.lang.Exception
- Throws:
java.lang.Exception
bytesToDoubleToFloat
private float bytesToDoubleToFloat(byte[] bytes,
int j)
readOutput
private void readOutput()
throws java.lang.Exception
- Throws:
java.lang.Exception
readArchive
private void readArchive()
throws java.lang.Exception
- Throws:
java.lang.Exception
setCharges
private void setCharges()
readProperties
private void readProperties()
throws java.lang.Exception
- Throws:
java.lang.Exception
getModelNumber
private int getModelNumber()
readArchiveHeader
private boolean readArchiveHeader()
throws java.lang.Exception
- Throws:
java.lang.Exception